A1I8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| N16 | C15 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| CL19 | C18 | sing | 1.74Å | 1.73Å | |
| C15 | N14 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.48Å | |
| C13 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| N8 | N9 | doub | 1.29Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| N5 | N9 | sing | 1.29Å | 1.35Å | Aromatic |
| N5 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | O3 | doub | 1.21Å | 1.24Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N16 | C15 | 115.1° | 122.0° |
| N16 | C17 | C18 | 123.6° | 121.7° |
| N16 | C17 | H17 | 118.2° | 119.2° |
| N16 | C15 | N14 | 125.0° | 133.1° |
| N16 | C15 | C11 | 125.6° | 119.9° |
| C17 | C18 | CL19 | 118.1° | 120.4° |
| C17 | C18 | C10 | 121.4° | 119.2° |
| C18 | C17 | H17 | 118.2° | 119.1° |
| CL19 | C18 | C10 | 119.6° | 120.4° |
| N14 | C15 | C11 | 108.0° | 107.0° |
| C15 | N14 | C13 | 108.6° | 110.0° |
| C15 | N14 | H14 | 125.7° | 125.0° |
| C15 | C11 | C10 | 118.4° | 119.4° |
| C15 | C11 | C12 | 106.6° | 106.3° |
| C18 | C10 | C11 | 115.1° | 117.8° |
| C18 | C10 | C7 | 123.7° | 121.1° |
| N14 | C13 | C12 | 110.0° | 109.9° |
| C13 | N14 | H14 | 125.7° | 125.0° |
| N14 | C13 | H13 | 125.0° | 125.0° |
| C10 | C11 | C12 | 133.2° | 134.3° |
| C11 | C10 | C7 | 120.8° | 121.1° |
| C11 | C12 | C13 | 106.8° | 106.9° |
| C11 | C12 | H12 | 126.6° | 126.6° |
| C10 | C7 | C6 | 128.7° | 127.0° |
| C10 | C7 | N8 | 123.2° | 126.9° |
| C12 | C13 | H13 | 125.0° | 125.1° |
| C13 | C12 | H12 | 126.6° | 126.6° |
| C6 | C7 | N8 | 107.4° | 106.2° |
| C7 | C6 | N5 | 105.4° | 106.0° |
| C7 | C6 | H6 | 127.3° | 126.9° |
| C7 | N8 | N9 | 109.6° | 108.7° |
| C6 | N5 | N9 | 110.9° | 108.5° |
| C6 | N5 | C4 | 128.2° | 125.7° |
| N5 | C6 | H6 | 127.3° | 127.0° |
| N8 | N9 | N5 | 106.7° | 110.5° |
| N1 | C2 | C4 | 117.1° | 120.0° |
| N1 | C2 | O3 | 122.7° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| N9 | N5 | C4 | 119.8° | 125.7° |
| N5 | C4 | C2 | 113.6° | 109.5° |
| N5 | C4 | H4B | 108.5° | 109.5° |
| N5 | C4 | H4A | 108.4° | 109.4° |
| C4 | C2 | O3 | 120.2° | 120.0° |
| C2 | C4 | H4B | 108.4° | 109.5° |
| C2 | C4 | H4A | 108.4° | 109.5° |
| H4B | C4 | H4A | 109.5° | 109.4° |
| H1A | N1 | H1B | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | C18 | H17 | 180.0° | 179.2° |
| N16 | C17 | C18 | CL19 | 158.3° | 179.7° |
| C17 | N16 | C15 | N14 | 160.7° | 180.0° |
| C17 | N16 | C15 | C11 | 4.2° | 0.4° |
| N16 | C17 | C18 | C10 | 10.9° | 0.8° |
| C15 | N16 | C17 | C18 | 9.5° | 0.7° |
| N16 | C15 | N14 | C11 | 167.1° | 179.6° |
| N16 | C15 | N14 | C13 | 166.7° | 180.0° |
| N16 | C15 | C11 | C10 | 0.0° | 0.1° |
| N16 | C15 | C11 | C12 | 166.7° | 180.0° |
| N16 | C15 | N14 | H14 | 13.3° | 0.3° |
| C15 | N16 | C17 | H17 | 170.5° | 179.9° |
| C17 | C18 | CL19 | C10 | 169.4° | 179.5° |
| C17 | C18 | C10 | C11 | 5.8° | 0.5° |
| C17 | C18 | C10 | C7 | 167.1° | 179.5° |
| CL19 | C18 | C10 | C11 | 163.2° | 180.0° |
| CL19 | C18 | C10 | C7 | 23.8° | 0.0° |
| CL19 | C18 | C17 | H17 | 21.7° | 0.5° |
| C15 | N14 | C13 | H14 | 180.0° | 179.7° |
| N14 | C15 | C11 | C10 | 167.0° | 179.8° |
| N14 | C15 | C11 | C12 | 0.4° | 0.3° |
| C15 | N14 | C13 | C12 | 0.4° | 0.2° |
| C15 | N14 | C13 | H13 | 179.6° | 179.8° |
| C15 | C11 | C10 | C18 | 0.8° | 0.2° |
| C11 | C15 | N14 | C13 | 0.4° | 0.3° |
| C15 | C11 | C10 | C12 | 162.4° | 179.8° |
| C15 | C11 | C10 | C7 | 172.4° | 179.8° |
| C15 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C15 | N14 | H14 | 179.6° | 179.9° |
| C15 | C11 | C12 | H12 | 179.9° | 179.8° |
| C18 | C10 | C11 | C7 | 173.2° | 180.0° |
| C18 | C10 | C11 | C12 | 163.1° | 180.0° |
| C18 | C10 | C7 | C6 | 162.6° | 133.1° |
| C18 | C10 | C7 | N8 | 27.6° | 47.2° |
| C10 | C18 | C17 | H17 | 169.1° | 180.0° |
| N14 | C13 | C12 | C11 | 0.1° | 0.0° |
| N14 | C13 | C12 | H13 | 180.0° | 180.0° |
| N14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 164.0° | 180.0° |
| C11 | C10 | C7 | C6 | 24.8° | 46.9° |
| C11 | C10 | C7 | N8 | 145.0° | 132.8° |
| C10 | C11 | C12 | H12 | 16.0° | 0.1° |
| C12 | C11 | C10 | C7 | 10.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C10 | C7 | C6 | N8 | 171.1° | 179.8° |
| C10 | C7 | C6 | N5 | 170.6° | 179.8° |
| C10 | C7 | N8 | N9 | 171.4° | 179.7° |
| C10 | C7 | C6 | H6 | 9.4° | 0.2° |
| C12 | C13 | N14 | H14 | 179.7° | 180.0° |
| C7 | C6 | N5 | H6 | 180.0° | 180.0° |
| C6 | C7 | N8 | N9 | 0.3° | 0.0° |
| C7 | C6 | N5 | N9 | 0.4° | 0.0° |
| C7 | C6 | N5 | C4 | 167.4° | 179.9° |
| N8 | C7 | C6 | N5 | 0.4° | 0.0° |
| C7 | N8 | N9 | N5 | 0.1° | 0.0° |
| N8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C6 | N5 | N9 | N8 | 0.2° | 0.0° |
| C6 | N5 | N9 | C4 | 169.0° | 179.9° |
| C6 | N5 | C4 | C2 | 122.5° | 125.0° |
| C6 | N5 | C4 | H4B | 1.9° | 4.9° |
| C6 | N5 | C4 | H4A | 116.9° | 115.0° |
| N8 | N9 | N5 | C4 | 168.8° | 180.0° |
| N1 | C2 | C4 | N5 | 15.7° | 180.0° |
| N1 | C2 | C4 | O3 | 178.3° | 180.0° |
| N1 | C2 | C4 | H4B | 104.9° | 60.0° |
| N1 | C2 | C4 | H4A | 136.3° | 60.0° |
| C2 | N1 | H1A | H1B | 180.0° | 180.0° |
| N9 | N5 | C4 | C2 | 70.6° | 55.0° |
| N9 | N5 | C4 | H4B | 168.8° | 175.0° |
| N9 | N5 | C4 | H4A | 50.0° | 65.1° |
| N9 | N5 | C6 | H6 | 179.6° | 180.0° |
| N5 | C4 | C2 | H4B | 120.6° | 120.0° |
| N5 | C4 | C2 | H4A | 120.6° | 120.0° |
| N5 | C4 | C2 | O3 | 166.0° | 0.1° |
| N5 | C4 | H4B | H4A | 118.1° | 119.9° |
| C4 | N5 | C6 | H6 | 12.6° | 0.0° |
| C2 | C4 | H4B | H4A | 118.1° | 120.0° |
| C4 | C2 | N1 | H1A | 178.3° | 0.0° |
| C4 | C2 | N1 | H1B | 1.7° | 180.0° |
| O3 | C2 | C4 | H4B | 73.4° | 120.0° |
| O3 | C2 | C4 | H4A | 45.4° | 120.0° |
| O3 | C2 | N1 | H1A | 0.0° | 180.0° |
| O3 | C2 | N1 | H1B | 180.0° | 0.0° |
| H14 | N14 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
